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Chemical ID: 6319154

CC(C)(C)C1CCc2c(sc(c2C(=O)NCC=C)NC(=O)c3cccc(c3)Cl)C1

Chemical ID:

6319154

Name [?]:

N-allyl-2-(3-chlorobenzoyl)amino-6-tert-butyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide

SMILES [?]:

CC(C)(C)C1CCc2c(sc(c2C(=O)NCC=C)NC(=O)c3cccc(c3)Cl)C1

InChi [?]:

InChI=1/C23H27ClN2O2S/c1-5-11-25-21(28)19-17-10-9-15(23(2,3)4)13-18(17)29-22(19)26-20(27)14-7-6-8-16(24)12-14/h5-8,12,15H,1,9-11,13H2,2-4H3,(H,25,28)(H,26,27)

InChi Info:

AuxInfo=1/1/N:18,1,3,4,17,24,23,25,6,7,16,27,29,22,5,26,8,9,12,20,13,11,2,28,15,19,21,14,10/E:(2,3,4)/rA:29cCCCCCCCCCSCCCONCCCNCOCCCCCCClC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s16;d17;s11;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇ClN₂O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0928
Area:	671.114
Solvation:	-2.68505
Coulombic:	-47.0195

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.991
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.97
LogP (Chemaxon):	5.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value